(3-Chloro-4-ethoxycarbonyl)benzeneboronic acid

The (3-Chloro-4-ethoxycarbonyl)benzeneboronic acid, with the CAS registry number 850568-11-5, is also known as Ethyl 4-borono-2-chlorobenzoate. It belongs to the product categories of Blocks; Boronic Acids; Carboxes. This chemical's molecular formula is C₉H₁₀BClO₄ and molecular weight is 228.44. What's more, its systematic name is called [3-Chloro-4-(ethoxycarbonyl)phenyl]boronic acid. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about (3-Chloro-4-ethoxycarbonyl)benzeneboronic acid are: (1) ACD/LogP: 2.08; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2; (4) ACD/LogD (pH 7.4): 2; (5) ACD/BCF (pH 5.5): 36; (6) ACD/BCF (pH 7.4): 6; (7) ACD/KOC (pH 5.5): 442; (8) ACD/KOC (pH 7.4): 74; (9) #H bond acceptors: 4; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 6; (12) Polar Surface Area: 66.76 Å²; (13) Index of Refraction: 1.544; (14) Molar Refractivity: 53.859 cm³; (15) Molar Volume: 170.616 cm³; (16) Surface Tension: 49.598 dyne/cm; (17) Density: 1.339 g/cm³; (18) Flash Point: 191.277 °C; (19) Enthalpy of Vaporization: 67.756 kJ/mol; (20) Boiling Point: 392.664 °C at 760 mmHg; (21) Vapour Pressure: 0 mmHg at 25 °C; (22) Melting Point: 122-126 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1ccc(cc1Cl)B(O)O
(2) InChI: InChI=1/C9H10BClO4/c1-2-15-9(12)7-4-3-6(10(13)14)5-8(7)11/h3-5,13-14H,2H2,1H3
(3) InChIKey: TXLCHOOKBILYOH-UHFFFAOYAY